Performance Analysis of Two Quantum Reaction Dynamics Codes: Time-Dependent and Time-Independent Strategies

The computer simulation of reaction dynamics has nowadays reached a remarkable degree of accuracy. Triatomic elementary reactions are rigorously studied with great detail on a straightforward basis using a considerable variety of Quantum Dynamics computational tools available to the scientific community. In our contribution we compare the performance of two quantum scattering codes in the computation of reaction cross sections of a triatomic benchmark reaction such as the gas phase reaction Ne + H2+ %12. NeH++ H. The computational codes are selected as representative of time-dependent (Real Wave Packet [ ]) and time-independent (ABC [ ]) methodologies. The main conclusion to be drawn from our study is that both strategies are, to a great extent, not competing but rather complementary. While time-dependent calculations advantages with respect to the energy range that can be covered in a single simulation, time-independent approaches offer much more detailed information from each single energy calculation. Further details such as the calculation of reactivity at very low collision energies or the computational effort related to account for the Coriolis couplings are analyzed in this paper.

Passive smoking exposure in adults and dynamics of respiratory symptoms in a prospective multicenter cohort studies (SAPALDIA study)

Résumé Objectifs : Alors que de nombreuses études suggèrent que l'exposition au tabagisme passif représente un danger pour la santé des non-fumeurs, la plupart des études s'intéressant aux effets néfastes du tabagisme passif sur la santé respiratoire de sujets adultes étaient des études transversales. Les résultats d'études longitudinales restent rares et controversés. Le but de notre étude était de mesurer les effets d'une exposition antérieure au tabagisme passif sur l'évolution journalière de quatre catégories de symptômes respiratoires dans une étude journalière incluant des adultes n'ayant jamais fumé. Méthodes : Dans le cadre de l'étude SAPALDIA (Swiss study on air pollution and lung diseases in adults), nous avons mené une étude de cohorte prospective et multicentrique. 1421 adultes n'ayant jamais fumé étaient suivis durant deux ans sur la base de questionnaires journaliers remplis durant une à six périodes de quatre semaines répartis sur deux années (1992-1993). Nous avons ensuite déterminé le risque relatif (RR) de développer ou de s'amender de symptômes respiratoires en association avec une exposition antérieure au tabagisme passif. Résultats : Dans un échantillon d'adultes n'ayant jamais fumé, nous avons trouvé une association entre une exposition antérieure au tabagisme passif et une évolution péjorée de tous les symptômes respiratoires étudiés, montrant un risque relatif de 1.09 à 1.21 de développer les symptômes respiratoires, et un risque relatif de 0.91 à 0.83 de s'amender de ces symptômes. Une exposition au tabagisme passif sur la place de travail était associée à une diminution de la durée des intervalles libres sans symptômes bronchitiques (RR 1.33) et asthmatiques (RR 1.27), alors qu'une exposition uniquement en-dehors de la place de travail était associée avec un allongement de la durée des épisodes avec symptômes respiratoires des voies aériennes hautes ou basses (RR 0.78-0.77). Conclusion : Nos résultats suggèrent que l'exposition au tabagisme passif a des effets néfastes sur la dynamique journalière symptômes respiratoires, et que l'importance et le type d'effet sont influencés par le lieu d'exposition.

Manual reaction times and brain dynamics after 'awake surgery' of slow-growing tumors invading the parietal area. A case report

Primary objectives: Awake surgeries of slow-growing tumours invading the brain and guided by direct electrical stimulation induce major brain reorganizations accompanied with slight impairments post-operatively. In most cases, these deficits are so slight after a few days that they are often not detectable on classical neuropsychological evaluations. Consequently, this study investigated whether simple visuo-manual reaction time paradigms would sign some level of functional asymmetries between both hemispheres. Importantly, the visual stimulus was located in the saggital plane in order to limit attentional biases and to focus mainly on the inter-hemispheric asymmetry. Methods and procedures: Three patients (aged 41, 59 and 59 years) after resections in parietal regions and a control group (age¼44, SD¼6.9) were compared during simple uni- and bimanual reaction times (RTs). Main outcomes and results: Longer RTs were observed for the contralesional compared to the ipsilesional hand in the unimanual condition. This asymmetry was reversed for the bimanual condition despite longer RTs. Conclusion and clinical implications: Reaction time paradigms are useful in these patients to monitor more precisely their functional deficits, especially their level of functional asymmetry, and to understand brain (re)organization following slowgrowing lesions.

Investigation of Video Crack and Patch Surveying for Pavement Management, MLR-92-01, 1992

The Iowa DOT has been using the AASHTO Present Serviceability Index (PSI) rating procedure since 1968 to rate the condition of pavement sections. A ride factor and a cracking and patching factor make up the PSI value. Crack and patch surveys have been done by sending crews out to measure and record the distress. Advances in video equipment and computers make it practical to videotape roads and do the crack and patch measurements in the office. The objective of the study was to determine the feasibility of converting the crack and patch survey operation to a video recording system with manual post processing. The summary and conclusions are as follows: Video crack and patch surveying is a feasible alternative to the current crack and patch procedure. The cost per mile should be about 25 percent less than the current procedure. More importantly, the risk of accidents is reduced by getting the people and vehicles off the roadway and shoulder. Another benefit is the elimination of the negative public perceptions of the survey crew on the shoulder.

Microbial communities in a porphyry copper tailings impoundment and their impact on the geochemical dynamics of the mine waste

The distribution and diversity of acidophilic bacteria of a tailings impoundment at the La Andina copper mine, Chile, was examined. The tailings have low sulfide (1.7% pyrite equivalent) and carbonate (1.4% calcite equivalent) contents and are stratified into three distinct zones: a surface (0-70-80 cm) `oxidation zone' characterized by low-pH (2.5-4), a `neutralization zone' (70-80 to 300-400 cm) and an unaltered `primary zone' below 400 cm. A combined cultivation-dependent and biomolecular approach (terminal restriction enzyme fragment length polymorphism and 16S rRNA clone library analysis) was used to characterize the indigenous prokaryotic communities in the mine tailings. Total cell counts showed that the microbial biomass was greatest in the top 125 cm of the tailings. The largest numbers of bacteria (10(9) g(-1) dry weight of tailings) were found at the oxidation front (the junction between the oxidation and neutralization zones), where sulfide minerals and oxygen were both present. The dominant iron-/sulfur-oxidizing bacteria identified at the oxidation front included bacteria of the genus Leptospirillum (detected by molecular methods), and Gram-positive iron-oxidizing acidophiles related to Sulfobacillus (identified both by molecular and cultivation methods). Acidithiobacillus ferrooxidans was also detected, albeit in relatively small numbers. Heterotrophic acidophiles related to Acidobacterium capsulatum were found by molecular methods, while another Acidobacterium-like bacterium and an Acidiphilium sp. were isolated from oxidation zone samples. A conceptual model was developed, based on microbiological and geochemical data derived from the tailings, to account for the biogeochemical evolution of the Piuquenes tailings impoundment.

From caging to rouse dynamics in polymer melts with intramolecular barriers: a critical test of the mode coupling theory

By means of computer simulations and solution of the equations of the mode coupling theory (MCT),we investigate the role of the intramolecular barriers on several dynamic aspects of nonentangled polymers. The investigated dynamic range extends from the caging regime characteristic of glass-formers to the relaxation of the chain Rouse modes. We review our recent work on this question,provide new results, and critically discuss the limitations of the theory. Solutions of the MCT for the structural relaxation reproduce qualitative trends of simulations for weak and moderate barriers. However, a progressive discrepancy is revealed as the limit of stiff chains is approached. This dis-agreement does not seem related with dynamic heterogeneities, which indeed are not enhanced by increasing barrier strength. It is not connected either with the breakdown of the convolution approximation for three-point static correlations, which retains its validity for stiff chains. These findings suggest the need of an improvement of the MCT equations for polymer melts. Concerning the relaxation of the chain degrees of freedom, MCT provides a microscopic basis for time scales from chain reorientation down to the caging regime. It rationalizes, from first principles, the observed deviations from the Rouse model on increasing the barrier strength. These include anomalous scaling of relaxation times, long-time plateaux, and nonmonotonous wavelength dependence of the mode correlators.

Exploring neural cell dynamics with digital holographic microscopy.

In this review, we summarize how the new concept of digital optics applied to the field of holographic microscopy has allowed the development of a reliable and flexible digital holographic quantitative phase microscopy (DH-QPM) technique at the nanoscale particularly suitable for cell imaging. Particular emphasis is placed on the original biological information provided by the quantitative phase signal. We present the most relevant DH-QPM applications in the field of cell biology, including automated cell counts, recognition, classification, three-dimensional tracking, discrimination between physiological and pathophysiological states, and the study of cell membrane fluctuations at the nanoscale. In the last part, original results show how DH-QPM can address two important issues in the field of neurobiology, namely, multiple-site optical recording of neuronal activity and noninvasive visualization of dendritic spine dynamics resulting from a full digital holographic microscopy tomographic approach.

Assessment of quadriceps muscle inactivation with a new electrical stimulation paradigm.

INTRODUCTION: In this study we evaluated the validity of garment-based quadriceps stimulation (GQS) for assessment of muscle inactivation in comparison with femoral nerve stimulation (FNS). METHODS: Inactivation estimates (superimposed doublet torque), self-reported discomfort, and twitch and doublet contractile properties were compared between GQS and FNS in 15 healthy subjects. RESULTS: Superimposed doublet torque was significantly lower for GQS than for FNS at 20% and 40% maximum voluntary contraction (MVC) (P < 0.01), but not at 60%, 80%, and 100% MVC. Discomfort scores were systematically lower for GQS than for FNS (P < 0.05). Resting twitch and doublet peak torque were lower for GQS, and time to peak torque was shorter for GQS than for FNS (P < 0.01). CONCLUSIONS: GQS can be used with confidence for straightforward evaluation of quadriceps muscle inactivation, whereas its validity for assessment of contractile properties remains to be determined. Muscle Nerve 51: 117-124, 2015.

Horizontal vestibulo-ocular reflex dynamics in acute vestibular neuritis and viral labyrinthitis: evidence of otolith-canal interaction.

OBJECTIVE: To evaluate the dynamic properties of the horizontal vestibulo-ocular reflex (h-VOR) in the acute stage of two common labyrinthine diseases that provoke severe attacks of vertigo with spontaneous nystagmus: vestibular neuritis (vestibular loss alone) and viral labyrinthitis (cochleovestibular loss). MATERIAL AND METHODS: Sixty-three patients were investigated: 42 were diagnosed with vestibular neuritis and 21 with viral labyrinthitis. The h-VOR function was evaluated by conventional caloric and impulsive testing. A simplified model of vestibular function was used to analyze the vestibulo-ocular response to rotational stimulation. RESULTS: The results showed a significant difference in h-VOR characteristics between the two pathologies. Patients with vestibular neuritis exhibited a strong horizontal semicircular canal deficit, but no h-VOR asymmetry between the two rotational directions. In contrast, patients with viral labyrinthitis demonstrated moderate canal paresis and a marked h-VOR deficit in rotation toward the affected ear. CONCLUSION: These findings support the hypothesis that the h-VOR dynamic asymmetry that occurs after an acute unilateral inner ear lesion is not due to canal dysfunction alone, but involves complex adaptive changes in the central VOR that may implicate the otolith system. Based on histopathologic and clinical differences in the two pathologies reported in the literature, we postulate that this otolith-canal interaction is mainly linked to the loss of saccular function.

Red clover grown in a mixture with grasses : yield, persistence and dynamics of quality characteristics

Selostus: Puna-apilan pysyvyys apila-heinänurmessa sekä seosnurmen satoisuus ja laadun muutokset erilaisissa kasvuoloissa

Sequentially aerated membrane biofilm reactors for autotrophic nitrogen removal: microbial community composition and dynamics

Membrane-aerated biofilm reactors performing autotrophic nitrogen removal can be successfully applied to treat concentrated nitrogen streams. However, their process performance is seriously hampered by the growth of nitrite oxidizing bacteria (NOB). In this work we document how sequential aeration can bring the rapid and long-term suppression of NOB and the onset of the activity of anaerobic ammonium oxidizing bacteria (AnAOB). Real-time quantitative polymerase chain reaction analyses confirmed that such shift in performance was mirrored by a change in population densities, with a very drastic reduction of the NOB Nitrospira and Nitrobacter and a 10-fold increase in AnAOB numbers. The study of biofilm sections with relevant 16S rRNA fluorescent probes revealed strongly stratified biofilm structures fostering aerobic ammonium oxidizing bacteria (AOB) in biofilm areas close to the membrane surface (rich in oxygen) and AnAOB in regions neighbouring the liquid phase. Both communities were separated by a transition region potentially populated by denitrifying heterotrophic bacteria. AOB and AnAOB bacterial groups were more abundant and diverse than NOB, and dominated by the r-strategists Nitrosomonas europaea and Ca. Brocadia anammoxidans, respectively. Taken together, the present work presents tools to better engineer, monitor and control the microbial communities that support robust, sustainable and efficient nitrogen removal

Dynamics of F=1 87Rb condensates at finite temperatures

We investigate the dynamics of a F=1 spinor Bose-Einstein condensate of 87Rb atoms confined in a quasi-one-dimensional trap both at zero and at finite temperature. At zero temperature, we observe coherent oscillations between populations of the various spin components and the formation of multiple domains in the condensate. We study also finite temperature effects in the spin dynamics taking into account the phase fluctuations in the Bogoliubov-de Gennes framework. At finite T, despite complex multidomain formation in the condensate, population equipartition occurs. The length scale of these spin domains seems to be determined intrinsically by nonlinear interactions.